MMsINC Database Search


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MMsINC code: MMs02581024

Type: Neutral
Formula: C₁₅H₉NO₆

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C15H9NO6/c17-9-2-3-10-13(7-9)22-14(15(10)19)6-8-1-4-12(18)11(5-8)16(20)21/h1-7,17-18H/b14-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.988 kcal/mol

Physical Properties
Molecular Weight: 299.238 g/mol	logS: -4.61482	SlogP: 2.6222	Reactive groups: 1

Topological Properties
Globularity: 0.00383013	Sterimol/B1: 2.097	Sterimol/B2: 2.38375	Sterimol/B3: 3.44935
Sterimol/B4: 5.72175	Sterimol/L: 15.9417

Surface and Volume Properties
Accessible surface: 495.634	Positive charged surface: 240.254	Negative charged surface: 255.38	Volume: 249.125
Hydrophobic surface: 278.504	Hydrophilic surface: 217.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.